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PUBCHEM-ZINC05010611

 MMsINC code: MMs03189028
Type: Neutral
Formula: C18H24N9O3PS4
SMILES:   S(C)c1nc(N)c(cn1)COP(=S)(OCc1cnc(SC)nc1N)OCc1cnc(SC)nc1N
InChI:   InChI=1/C18H24N9O3PS4/c1-33-16-22-4-10(13(19)25-16)7-28-31(32,29-8-11-5-23-17(34-2)26-14(11)20)30-9-12-6-24-18(35-3)27-15(12)21/h4-6H,7-9H2,1-3H3,(H2,19,22,25)(H2,20,23,26)(H2,21,24,27)

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Potential Energy
Epot(MMFF94)=-17.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.688 g/mol  logS: -8.09734  SlogP: 3.9428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224749  Sterimol/B1: 2.17777  Sterimol/B2: 2.32541  Sterimol/B3: 8.91474
  Sterimol/B4: 15.9955  Sterimol/L: 17.0509 
 
 Surface and Volume Properties
  Accessible surface: 879.206  Positive charged surface: 525.206  Negative charged surface: 354  Volume: 477
  Hydrophobic surface: 400.571  Hydrophilic surface: 478.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.